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Journal Articles Physical Review B: Condensed Matter and Materials Physics (1998-2015) Year : 2005

Superabundant vacancies in a metal-hydrogen system: Monte Carlo simulations

Abstract

An equilibrium Monte Carlo simulation capable of treating superabundant vacancy formation and ordering in metal-hydrogen systems (M-H) is developed. It combines lattice site occupations and continuous degrees of freedom which enables one to perform insertion/removal moves and hydrogen-vacancy cluster moves while the position of the particles are sampled. The bulk phase diagram in (μM,NH,V,T) ensemble is estimated for concentrations lower than 1  at. %. Within the framework of an EAM Al-H potential, ordering of superabundant vacancies in the shape of chains and platelets is reported at room temperature.

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Materials
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Dates and versions

emse-00505750 , version 1 (26-07-2010)

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Döme Tanguy, Michel Mareschal. Superabundant vacancies in a metal-hydrogen system: Monte Carlo simulations. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2005, 72 (17), pp.174116. ⟨10.1103/PhysRevB.72.174116⟩. ⟨emse-00505750⟩
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